NiSO8
Alexandria ALEXAlex-ID: agm024337679 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC8_39_spg15
NiO8 NiSO4 SO12
2024-12-20 06:21:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024337679).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm024337679
data_agm024337679
_cell_length_a 5.32547
_cell_length_b 5.32547
_cell_length_c 8.85105
_cell_angle_alpha 88.28524
_cell_angle_beta 91.71476
_cell_angle_gamma 108.04755
_cell_volume 238.50775
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni1 Ni 0.50000 0.00000 0.50000 1.00000
Ni2 Ni 0.00000 0.50000 0.00000 1.00000
S1 S 0.04517 0.04517 0.75000 1.00000
S2 S 0.95483 0.95483 0.25000 1.00000
O1 O 0.70115 0.92063 0.32745 1.00000
O2 O 0.92063 0.70115 0.17255 1.00000
O3 O 0.29885 0.07937 0.67255 1.00000
O4 O 0.07937 0.29885 0.82745 1.00000
O5 O 0.81990 0.99478 0.64068 1.00000
O6 O 0.99478 0.81990 0.85932 1.00000
O7 O 0.18010 0.00522 0.35932 1.00000
O8 O 0.00522 0.18010 0.14068 1.00000
O9 O 0.23719 0.58682 0.53115 1.00000
O10 O 0.58682 0.23719 0.96885 1.00000
O11 O 0.76281 0.41318 0.46885 1.00000
O12 O 0.41318 0.76281 0.03115 1.00000
O13 O 0.16367 0.47148 0.41079 1.00000
O14 O 0.47148 0.16367 0.08921 1.00000
O15 O 0.83633 0.52852 0.58921 1.00000
O16 O 0.52852 0.83633 0.91079 1.00000
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